JOB |
Atomic coordinates [Å]
| 39 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(6-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.541283 |
0.559060 |
0.404104 |
| C |
-0.429985 |
0.255687 |
2.272688 |
| C |
0.955636 |
0.564729 |
2.468124 |
| C |
1.733883 |
-0.465781 |
1.845951 |
| C |
0.834577 |
-1.447444 |
1.316751 |
| C |
1.043459 |
-2.619126 |
0.545592 |
| H |
2.055397 |
-2.952167 |
0.339005 |
| C |
-0.029378 |
-3.334213 |
0.071206 |
| C |
-1.353127 |
-2.877295 |
0.337331 |
| C |
-1.601040 |
-1.740895 |
1.060299 |
| H |
-2.617967 |
-1.410652 |
1.240249 |
| C |
-0.511761 |
-0.998066 |
1.581547 |
| C |
-0.357945 |
2.203040 |
-0.600046 |
| C |
1.020910 |
2.476568 |
-0.320369 |
| C |
1.817075 |
1.511119 |
-1.019018 |
| C |
0.939631 |
0.675541 |
-1.782493 |
| C |
1.169248 |
-0.470152 |
-2.586240 |
| H |
2.186451 |
-0.796179 |
-2.777706 |
| C |
0.110268 |
-1.157448 |
-3.127797 |
| C |
-1.221254 |
-0.726609 |
-2.856645 |
| C |
-1.489676 |
0.362790 |
-2.071287 |
| H |
-2.512468 |
0.663515 |
-1.873805 |
| C |
-0.414028 |
1.103991 |
-1.520303 |
| H |
-1.267173 |
0.844678 |
2.615376 |
| H |
-1.205469 |
2.749719 |
-0.215258 |
| H |
1.345218 |
1.406164 |
3.019397 |
| H |
1.396016 |
3.289776 |
0.281030 |
| H |
2.811833 |
-0.510953 |
1.807968 |
| H |
2.894204 |
1.441983 |
-0.996640 |
| C |
0.164921 |
-4.597495 |
-0.721999 |
| H |
-0.197761 |
-5.468910 |
-0.167233 |
| H |
-0.390806 |
-4.562217 |
-1.663222 |
| H |
1.218729 |
-4.759541 |
-0.954469 |
| C |
0.328358 |
-2.357953 |
-4.007543 |
| H |
-0.236039 |
-3.221477 |
-3.644484 |
| H |
-0.007710 |
-2.161142 |
-5.030683 |
| H |
1.383731 |
-2.632910 |
-4.045227 |
| H |
-2.043701 |
-1.291980 |
-3.282574 |
| H |
-2.185990 |
-3.449294 |
-0.058470 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C16 |
2.225636 |
| Cr1 |
C5 |
2.223737 |
| Cr1 |
C12 |
2.218088 |
| Cr1 |
C23 |
2.216509 |
| Cr1 |
C15 |
2.135261 |
| Cr1 |
C4 |
2.133428 |
| Cr1 |
C2 |
2.127675 |
| Cr1 |
C13 |
2.125935 |
| Cr1 |
C3 |
2.105208 |
| Cr1 |
C14 |
2.105170 |
| C2 |
C12 |
1.433966 |
| C2 |
C3 |
1.433055 |
| C2 |
H24 |
1.079458 |
| C3 |
C4 |
1.433429 |
| C3 |
H26 |
1.078744 |
| C4 |
C5 |
1.432643 |
| C4 |
H28 |
1.079564 |
| C5 |
C12 |
1.443843 |
| C5 |
C6 |
1.418153 |
| C6 |
C8 |
1.373816 |
| C6 |
H7 |
1.085179 |
| C8 |
C30 |
1.504263 |
| C8 |
C9 |
1.425450 |
| C9 |
C10 |
1.369507 |
| C9 |
H39 |
1.085128 |
| C10 |
C12 |
1.417753 |
| C10 |
H11 |
1.084243 |
| C13 |
C23 |
1.434548 |
| C13 |
C14 |
1.433275 |
| C13 |
H25 |
1.079452 |
| C14 |
C15 |
1.433207 |
| C14 |
H27 |
1.078746 |
| C15 |
C16 |
1.432129 |
| C15 |
H29 |
1.079577 |
| C16 |
C23 |
1.443851 |
| C16 |
C17 |
1.418219 |
| C17 |
C19 |
1.373717 |
| C17 |
H18 |
1.085198 |
| C19 |
C34 |
1.504237 |
| C19 |
C20 |
1.425516 |
| C20 |
C21 |
1.369536 |
| C20 |
H38 |
1.085117 |
| C21 |
C23 |
1.417738 |
| C21 |
H22 |
1.084222 |
| C30 |
H31 |
1.094837 |
| C30 |
H32 |
1.093608 |
| C30 |
H33 |
1.091244 |
| C34 |
H36 |
1.094756 |
| C34 |
H35 |
1.093631 |
| C34 |
H37 |
1.091253 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-2.24158 |
2.25208 |
0.01050 |
| y |
-16.81322 |
16.75941 |
-0.05381 |
| z |
-11.55652 |
11.51480 |
-0.04172 |
| μ [Debye] |
|
|
0.17512 |
Wave function specification
|
|
| Number of closed shell electrons |
158 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
79 |
| Number of active orbitals |
5 |
| Number of external orbitals |
852 |
| Spin quantum number |
2 1 0 |
| Total molecular charge |
0 |
CI expansion specifications
Block :
|
|
| Multiplicity |
|
| Number of determinants |
|
| Number of root(s) required |
|
| CI roots used/Weights |
|
Wave functions / Weights of the most important CSFs
Multiplicity :
Block: 1 , multiplicity: 5
Block: 2 , multiplicity: 3
| Conf |
|
Roots |
| 0 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
Block: 3 , multiplicity: 1
| Conf |
|
Roots |
| 0 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
45 |
46 |
47 |
48 |
49 |
Orbital specifications
/ SC-NEVPT2
|
|
| Frozen orbitals |
25 |
| Inactive orbitals |
79 |
| Active orbitals |
5 |
| External orbitals |
852 |
| Deleted orbitals |
0 |
| Total number of orbitals |
936 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
